Computational chemistry is a powerful source of mechanistic insight for homogenous catalysts like organometallic complexes, and for crystalline catalyst materials like zeolites and metals. However, for catalysts on amorphous supports, the usual paradigm of predicting properties from catalyst structure is not viable because the molecular structure is unknown. Current computational methods for catalysis on amorphous support either use small cluster models or make arbitrary structural constraints, which are either too flexible or unsystematic. The algorithm developed by the Peters Group reverses the paradigm, and calculates structure from the catalytic activity, generating the most stable active and inactive sites. By comparing the structures of the different sites, important structure-property relationships can be uncovered, which can then be used to better understand catalysis on amorphous supports. This algorithm was applied to a model potential energy surface and isolated Mo/SiO2 sites for olefin metathesis, and shows great promise as a useful tool for analysis of isolated sites on amorphous catalyst supports. 7) There are plenty of pictures on the poster, but none for the abstract (which I think is what you are asking for). 8) I am indeed a U.S. citizen. And the poster is most definitely about computational results.

Systematic ab initio strategy for predicting structure-activity relationships in amorphous catalysts and supports

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.